============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 7 0.900 7.246 12.614 -11.572 -99.200 -91.000 PHE 12 1.000 -4.943 5.596 -6.712 -99.200 -91.000 PHE 15 1.000 -3.757 0.570 -7.017 -99.200 -91.000 TRP 24 1.040 -15.113 -4.790 -14.128 -99.200 -91.000 TRP6 24 1.020 -14.506 -6.866 -13.121 -99.200 -91.000 TYR 32 0.840 -11.868 -6.299 -2.321 -99.200 -91.000 PHE 39 1.000 3.578 -4.037 -3.026 -99.200 -91.000 TYR 44 0.840 4.238 -15.809 1.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4xA16 LYS 21 H -0.01 0.25 0.08 -0.55 8.42 8.18 1s4xA16 LYS 21 HA -0.00 0.01 0.12 -0.75 4.32 3.69 1s4xA16 LYS 21 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 1s4xA16 LYS 21 HB3 -0.01 0.03 -0.12 -0.04 1.79 1.64 1s4xA16 LYS 21 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 1s4xA16 LYS 21 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 1s4xA16 LYS 21 HD2 -0.02 -0.05 -0.06 -0.04 1.69 1.52 1s4xA16 LYS 21 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.62 1s4xA16 LYS 21 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1s4xA16 LYS 21 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1s4xA16 LEU 22 H -0.01 0.26 0.09 -0.55 8.37 8.17 1s4xA16 LEU 22 HA -0.01 0.12 0.36 -0.75 4.35 4.07 1s4xA16 LEU 22 HB2 -0.01 0.09 0.15 -0.04 1.64 1.83 1s4xA16 LEU 22 HB3 -0.01 -0.07 0.21 -0.04 1.64 1.73 1s4xA16 LEU 22 HG 0.00 -0.04 -0.18 -0.04 1.64 1.38 1s4xA16 LEU 22 HD13 0.00 0.01 -0.03 -0.04 0.93 0.88 1s4xA16 LEU 22 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 1s4xA16 LEU 23 H -0.00 0.15 -0.02 -0.55 8.37 7.96 1s4xA16 LEU 23 HA 0.04 0.14 0.76 -0.75 4.35 4.53 1s4xA16 LEU 23 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 1s4xA16 LEU 23 HB3 -0.03 0.06 0.03 -0.04 1.64 1.65 1s4xA16 LEU 23 HG 0.07 -0.09 0.10 -0.04 1.64 1.68 1s4xA16 LEU 23 HD13 0.02 0.02 0.01 -0.04 0.93 0.95 1s4xA16 LEU 23 HD23 -0.12 0.03 -0.01 -0.04 0.89 0.75 1s4xA16 ILE 24 H 0.00 0.04 -0.15 -0.55 8.25 7.59 1s4xA16 ILE 24 HA 0.05 0.09 0.26 -0.75 4.18 3.83 1s4xA16 ILE 24 HB 0.01 0.07 -0.06 -0.04 1.89 1.86 1s4xA16 ILE 24 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.46 1s4xA16 ILE 24 HG13 -0.00 -0.12 -0.09 -0.04 1.21 0.95 1s4xA16 ILE 24 HG23 0.01 0.02 0.04 -0.04 0.93 0.96 1s4xA16 ILE 24 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 1s4xA16 THR 25 H 0.02 0.06 -1.18 -0.55 8.28 6.63 1s4xA16 THR 25 HA -0.00 0.09 0.68 -0.75 4.39 4.41 1s4xA16 THR 25 HB -0.01 0.15 0.14 -0.04 4.32 4.55 1s4xA16 THR 25 HG23 -0.05 -0.03 -0.07 -0.04 1.22 1.03 1s4xA16 ILE 26 H 0.03 0.28 0.11 -0.55 8.25 8.12 1s4xA16 ILE 26 HA 0.02 0.07 0.60 -0.75 4.18 4.12 1s4xA16 ILE 26 HB 0.06 -0.10 0.31 -0.04 1.89 2.13 1s4xA16 ILE 26 HG12 0.01 -0.01 0.07 -0.04 1.49 1.52 1s4xA16 ILE 26 HG13 0.01 0.13 0.21 -0.04 1.21 1.52 1s4xA16 ILE 26 HG23 0.04 0.00 -0.07 -0.04 0.93 0.86 1s4xA16 ILE 26 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.82 1s4xA16 HIS 27 H 0.14 0.60 0.23 -0.55 8.41 8.84 1s4xA16 HIS 27 HA 0.02 0.03 0.33 -0.75 4.63 4.25 1s4xA16 HIS 27 HB2 0.01 -0.07 0.02 -0.04 3.26 3.18 1s4xA16 HIS 27 HB3 0.01 0.02 -0.14 -0.04 3.20 3.05 1s4xA16 HIS 27 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 1s4xA16 HIS 27 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1s4xA16 ASP 28 H 0.07 0.01 -1.50 -0.55 8.40 6.43 1s4xA16 ASP 28 HA 0.04 0.14 0.86 -0.75 4.63 4.92 1s4xA16 ASP 28 HB2 0.04 0.12 0.11 -0.04 2.71 2.94 1s4xA16 ASP 28 HB3 0.07 -0.09 0.04 -0.04 2.70 2.67 1s4xA16 ARG 29 H 0.03 0.80 0.22 -0.55 8.46 8.96 1s4xA16 ARG 29 HA 0.12 -0.06 0.41 -0.75 4.34 4.06 1s4xA16 ARG 29 HB2 0.01 -0.06 0.15 -0.04 1.90 1.96 1s4xA16 ARG 29 HB3 -0.02 0.20 0.22 -0.04 1.80 2.17 1s4xA16 ARG 29 HG2 0.02 0.20 0.14 -0.04 1.67 2.00 1s4xA16 ARG 29 HG3 0.03 -0.05 -0.27 -0.04 1.67 1.35 1s4xA16 ARG 29 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 1s4xA16 ARG 29 HD3 0.01 -0.05 0.04 -0.04 3.22 3.18 1s4xA16 LYS 30 H 0.03 0.19 -1.06 -0.55 8.42 7.03 1s4xA16 LYS 30 HA 0.02 0.04 0.31 -0.75 4.32 3.94 1s4xA16 LYS 30 HB2 -0.01 -0.01 -0.02 -0.04 1.87 1.78 1s4xA16 LYS 30 HB3 -0.03 0.04 -0.00 -0.04 1.79 1.76 1s4xA16 LYS 30 HG2 0.00 -0.02 -0.10 -0.04 1.46 1.30 1s4xA16 LYS 30 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1s4xA16 LYS 30 HD2 -0.20 0.00 -0.01 -0.04 1.69 1.44 1s4xA16 LYS 30 HD3 -0.13 0.06 0.11 -0.04 1.68 1.68 1s4xA16 LYS 30 HE2 -0.15 -0.02 0.02 -0.04 2.99 2.80 1s4xA16 LYS 30 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.84 1s4xA16 GLU 31 H 0.07 0.42 -0.05 -0.55 8.60 8.50 1s4xA16 GLU 31 HA 0.09 0.05 0.49 -0.75 4.29 4.17 1s4xA16 GLU 31 HB2 0.15 0.02 0.10 -0.04 2.09 2.33 1s4xA16 GLU 31 HB3 0.12 -0.02 0.09 -0.04 1.99 2.14 1s4xA16 GLU 31 HG2 0.05 -0.02 0.05 -0.04 2.34 2.38 1s4xA16 GLU 31 HG3 0.06 0.11 0.18 -0.04 2.34 2.65 1s4xA16 PHE 32 H 0.26 0.30 -0.13 -0.55 8.34 8.22 1s4xA16 PHE 32 HA 0.28 0.01 0.36 -0.75 4.62 4.51 1s4xA16 PHE 32 HB2 0.08 0.01 0.10 -0.04 3.15 3.29 1s4xA16 PHE 32 HB3 0.00 0.06 0.14 -0.04 3.06 3.22 1s4xA16 PHE 32 HD2 0.04 0.01 -0.10 -0.04 7.28 7.20 1s4xA16 PHE 32 HE2 0.05 0.00 -0.03 -0.04 7.38 7.37 1s4xA16 PHE 32 HZ 0.11 0.00 -0.02 -0.04 7.32 7.37 1s4xA16 ALA 33 H 0.15 1.10 -0.03 -0.55 8.40 9.07 1s4xA16 ALA 33 HA -0.03 -0.03 0.39 -0.75 4.34 3.91 1s4xA16 ALA 33 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1s4xA16 LYS 34 H -0.00 0.23 -0.81 -0.55 8.42 7.28 1s4xA16 LYS 34 HA -0.03 0.07 0.69 -0.75 4.32 4.30 1s4xA16 LYS 34 HB2 0.03 0.18 0.17 -0.04 1.87 2.20 1s4xA16 LYS 34 HB3 0.06 -0.06 0.30 -0.04 1.79 2.06 1s4xA16 LYS 34 HG2 0.04 -0.05 -0.15 -0.04 1.46 1.25 1s4xA16 LYS 34 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1s4xA16 LYS 34 HD2 0.07 -0.02 0.00 -0.04 1.69 1.69 1s4xA16 LYS 34 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1s4xA16 LYS 34 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1s4xA16 LYS 34 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1s4xA16 PHE 35 H 0.10 0.64 0.22 -0.55 8.34 8.75 1s4xA16 PHE 35 HA -0.03 0.02 0.39 -0.75 4.62 4.24 1s4xA16 PHE 35 HB2 -0.06 -0.02 0.14 -0.04 3.15 3.16 1s4xA16 PHE 35 HB3 -0.07 0.03 0.15 -0.04 3.06 3.13 1s4xA16 PHE 35 HD2 -0.18 -0.05 -0.10 -0.04 7.28 6.90 1s4xA16 PHE 35 HE2 -0.76 -0.05 -0.04 -0.04 7.38 6.49 1s4xA16 PHE 35 HZ -0.67 -0.02 -0.04 -0.04 7.32 6.56 1s4xA16 GLU 36 H -0.55 0.24 -1.21 -0.55 8.60 6.54 1s4xA16 GLU 36 HA -0.63 -0.06 0.29 -0.75 4.29 3.13 1s4xA16 GLU 36 HB2 -0.26 -0.11 0.03 -0.04 2.09 1.71 1s4xA16 GLU 36 HB3 -0.41 0.18 0.03 -0.04 1.99 1.75 1s4xA16 GLU 36 HG2 -0.13 0.13 0.02 -0.04 2.34 2.32 1s4xA16 GLU 36 HG3 -0.10 -0.12 -0.35 -0.04 2.34 1.73 1s4xA16 GLU 37 H -0.10 0.71 -0.37 -0.55 8.60 8.30 1s4xA16 GLU 37 HA 0.00 0.01 0.42 -0.75 4.29 3.97 1s4xA16 GLU 37 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 1s4xA16 GLU 37 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 1s4xA16 GLU 37 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 1s4xA16 GLU 37 HG3 0.03 -0.03 0.10 -0.04 2.34 2.41 1s4xA16 GLU 38 H 0.04 0.66 -0.25 -0.55 8.60 8.51 1s4xA16 GLU 38 HA 0.06 0.07 0.50 -0.75 4.29 4.16 1s4xA16 GLU 38 HB2 0.19 0.21 0.24 -0.04 2.09 2.69 1s4xA16 GLU 38 HB3 0.10 -0.05 -0.00 -0.04 1.99 2.00 1s4xA16 GLU 38 HG2 0.10 0.03 0.04 -0.04 2.34 2.47 1s4xA16 GLU 38 HG3 0.06 -0.02 0.06 -0.04 2.34 2.40 1s4xA16 ARG 39 H 0.07 0.30 -0.03 -0.55 8.46 8.25 1s4xA16 ARG 39 HA 0.02 0.18 0.75 -0.75 4.34 4.53 1s4xA16 ARG 39 HB2 0.01 -0.08 0.12 -0.04 1.90 1.91 1s4xA16 ARG 39 HB3 0.08 0.03 0.22 -0.04 1.80 2.10 1s4xA16 ARG 39 HG2 0.06 0.07 0.01 -0.04 1.67 1.77 1s4xA16 ARG 39 HG3 0.16 0.01 0.06 -0.04 1.67 1.85 1s4xA16 ARG 39 HD2 0.17 0.01 -0.01 -0.04 3.22 3.35 1s4xA16 ARG 39 HD3 0.20 -0.02 0.01 -0.04 3.22 3.37 1s4xA16 ALA 40 H -0.00 0.25 -0.68 -0.55 8.40 7.42 1s4xA16 ALA 40 HA -0.07 0.07 0.29 -0.75 4.34 3.88 1s4xA16 ALA 40 HB3 0.13 0.03 0.07 -0.04 1.41 1.61 1s4xA16 ARG 41 H -0.30 4.52 1.81 -0.55 8.46 13.95 1s4xA16 ARG 41 HA -2.89 0.15 0.66 -0.75 4.34 1.51 1s4xA16 ARG 41 HB2 -0.37 0.21 0.15 -0.04 1.90 1.85 1s4xA16 ARG 41 HB3 -0.72 -0.23 0.01 -0.04 1.80 0.82 1s4xA16 ARG 41 HG2 -0.17 -0.03 -0.09 -0.04 1.67 1.33 1s4xA16 ARG 41 HG3 -0.20 0.01 -0.41 -0.04 1.67 1.02 1s4xA16 ARG 41 HD2 -0.03 0.04 0.04 -0.04 3.22 3.23 1s4xA16 ARG 41 HD3 0.04 -0.10 -0.07 -0.04 3.22 3.06 1s4xA16 ALA 42 H -0.34 0.45 0.13 -0.55 8.40 8.09 1s4xA16 ALA 42 HA -0.25 0.03 0.37 -0.75 4.34 3.73 1s4xA16 ALA 42 HB3 -0.11 0.04 0.08 -0.04 1.41 1.38 1s4xA16 LYS 43 H -0.63 -0.06 -1.40 -0.55 8.42 5.77 1s4xA16 LYS 43 HA -0.07 0.21 0.77 -0.75 4.32 4.47 1s4xA16 LYS 43 HB2 0.14 0.02 -0.02 -0.04 1.87 1.97 1s4xA16 LYS 43 HB3 -0.01 0.01 -0.06 -0.04 1.79 1.69 1s4xA16 LYS 43 HG2 -0.59 -0.16 -0.25 -0.04 1.46 0.42 1s4xA16 LYS 43 HG3 0.35 0.04 -0.05 -0.04 1.46 1.75 1s4xA16 LYS 43 HD2 -0.07 -0.08 -0.17 -0.04 1.69 1.34 1s4xA16 LYS 43 HD3 0.03 0.07 0.01 -0.04 1.68 1.75 1s4xA16 LYS 43 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 1s4xA16 LYS 43 HE3 0.06 -0.00 -0.04 -0.04 2.99 2.97 1s4xA16 TRP 44 H -0.95 0.13 -0.02 -0.55 7.97 6.58 1s4xA16 TRP 44 HA -0.01 0.20 0.69 -0.75 4.62 4.75 1s4xA16 TRP 44 HB2 -0.01 -0.02 0.22 -0.04 3.23 3.38 1s4xA16 TRP 44 HB3 -0.01 0.09 -0.02 -0.04 3.23 3.25 1s4xA16 TRP 44 HD1 -0.01 0.02 -0.23 -0.04 7.22 6.97 1s4xA16 TRP 44 HE1 -0.00 0.09 0.08 -0.04 10.20 10.33 1s4xA16 TRP 44 HE3 -0.01 0.01 -0.07 -0.04 7.59 7.48 1s4xA16 TRP 44 HZ2 0.00 0.05 -0.20 -0.04 7.44 7.25 1s4xA16 TRP 44 HZ3 0.00 -0.05 -0.02 -0.04 7.13 7.03 1s4xA16 TRP 44 HH2 0.01 -0.01 -0.09 -0.04 7.19 7.06 1s4xA16 ASP 45 H -0.37 0.24 0.10 -0.55 8.40 7.82 1s4xA16 ASP 45 HA -0.06 0.09 0.53 -0.75 4.63 4.44 1s4xA16 ASP 45 HB2 -0.78 -0.01 -0.15 -0.04 2.71 1.73 1s4xA16 ASP 45 HB3 -0.27 -0.17 -0.00 -0.04 2.70 2.21 1s4xA16 THR 46 H -0.53 0.16 -0.28 -0.55 8.28 7.08 1s4xA16 THR 46 HA -0.25 -0.02 0.15 -0.75 4.39 3.52 1s4xA16 THR 46 HB -0.20 0.05 -0.38 -0.04 4.32 3.75 1s4xA16 THR 46 HG23 -0.27 -0.01 -0.04 -0.04 1.22 0.87 1s4xA16 ALA 47 H -0.31 0.39 -1.18 -0.55 8.40 6.75 1s4xA16 ALA 47 HA -1.34 0.17 0.75 -0.75 4.34 3.17 1s4xA16 ALA 47 HB3 -0.33 0.02 -0.07 -0.04 1.41 0.98 1s4xA16 ASN 48 H -0.14 0.01 -0.10 -0.55 8.53 7.76 1s4xA16 ASN 48 HA 0.05 0.07 0.37 -0.75 4.76 4.50 1s4xA16 ASN 48 HB2 0.14 0.05 0.11 -0.04 2.88 3.14 1s4xA16 ASN 48 HB3 0.11 0.04 0.04 -0.04 2.79 2.93 1s4xA16 ASN 48 HD21 0.11 -0.04 0.16 -0.04 7.03 7.22 1s4xA16 ASN 48 HD22 0.13 -0.04 -0.00 -0.04 7.74 7.79 1s4xA16 ASN 49 H 0.09 0.04 0.32 -0.55 8.53 8.43 1s4xA16 ASN 49 HA 0.07 0.24 0.88 -0.75 4.76 5.19 1s4xA16 ASN 49 HB2 0.09 -0.02 0.14 -0.04 2.88 3.05 1s4xA16 ASN 49 HB3 0.07 -0.15 0.08 -0.04 2.79 2.75 1s4xA16 ASN 49 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 1s4xA16 ASN 49 HD22 0.05 -0.03 0.03 -0.04 7.74 7.75 1s4xA16 PRO 50 HA 0.21 0.12 0.36 -0.51 4.44 4.62 1s4xA16 PRO 50 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 1s4xA16 PRO 50 HB3 0.05 0.07 0.13 -0.04 2.02 2.23 1s4xA16 PRO 50 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1s4xA16 PRO 50 HG3 0.05 0.09 0.10 -0.04 2.03 2.22 1s4xA16 PRO 50 HD2 0.06 0.10 0.26 -0.04 3.68 4.05 1s4xA16 PRO 50 HD3 0.07 0.23 0.21 -0.04 3.65 4.11 1s4xA16 LEU 51 H 0.08 -0.01 -1.20 -0.55 8.37 6.70 1s4xA16 LEU 51 HA 0.00 0.06 0.32 -0.75 4.35 3.97 1s4xA16 LEU 51 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 1s4xA16 LEU 51 HB3 0.09 0.03 0.09 -0.04 1.64 1.81 1s4xA16 LEU 51 HG 0.07 0.05 -0.02 -0.04 1.64 1.69 1s4xA16 LEU 51 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.77 1s4xA16 LEU 51 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1s4xA16 TYR 52 H 0.19 0.68 -0.09 -0.55 8.29 8.52 1s4xA16 TYR 52 HA -0.03 -0.00 0.39 -0.75 4.56 4.16 1s4xA16 TYR 52 HB2 -0.08 -0.01 0.04 -0.04 3.06 2.97 1s4xA16 TYR 52 HB3 -0.04 0.26 0.10 -0.04 2.98 3.25 1s4xA16 TYR 52 HD2 -0.04 -0.01 0.00 -0.04 7.15 7.06 1s4xA16 TYR 52 HE2 -0.03 -0.05 -0.05 -0.04 6.85 6.69 1s4xA16 LYS 53 H -0.39 0.39 -0.38 -0.55 8.42 7.48 1s4xA16 LYS 53 HA -0.80 0.07 0.64 -0.75 4.32 3.48 1s4xA16 LYS 53 HB2 -0.59 -0.05 0.15 -0.04 1.87 1.34 1s4xA16 LYS 53 HB3 -0.23 0.02 0.06 -0.04 1.79 1.59 1s4xA16 LYS 53 HG2 -0.44 0.01 0.07 -0.04 1.46 1.05 1s4xA16 LYS 53 HG3 -0.14 -0.01 0.05 -0.04 1.46 1.31 1s4xA16 LYS 53 HD2 -0.17 -0.00 0.03 -0.04 1.69 1.50 1s4xA16 LYS 53 HD3 -0.25 -0.03 0.21 -0.04 1.68 1.56 1s4xA16 LYS 53 HE2 -0.07 0.01 0.02 -0.04 2.99 2.90 1s4xA16 LYS 53 HE3 -0.09 -0.02 0.03 -0.04 2.99 2.87 1s4xA16 GLU 54 H -0.16 0.33 -0.18 -0.55 8.60 8.05 1s4xA16 GLU 54 HA -0.10 0.05 0.67 -0.75 4.29 4.16 1s4xA16 GLU 54 HB2 -0.04 0.05 0.14 -0.04 2.09 2.19 1s4xA16 GLU 54 HB3 -0.06 -0.04 0.05 -0.04 1.99 1.90 1s4xA16 GLU 54 HG2 -0.07 0.14 -0.24 -0.04 2.34 2.13 1s4xA16 GLU 54 HG3 -0.03 -0.06 -0.17 -0.04 2.34 2.04 1s4xA16 ALA 55 H -0.09 0.91 0.04 -0.55 8.40 8.72 1s4xA16 ALA 55 HA -0.02 0.03 0.35 -0.75 4.34 3.95 1s4xA16 ALA 55 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.37 1s4xA16 THR 56 H -0.13 0.24 -0.66 -0.55 8.28 7.19 1s4xA16 THR 56 HA -0.09 0.11 0.56 -0.75 4.39 4.21 1s4xA16 THR 56 HB -0.13 -0.02 -0.01 -0.04 4.32 4.12 1s4xA16 THR 56 HG23 -0.20 0.00 0.02 -0.04 1.22 1.01 1s4xA16 SER 57 H -0.08 0.24 -0.19 -0.55 8.46 7.87 1s4xA16 SER 57 HA -0.03 0.01 0.52 -0.75 4.49 4.24 1s4xA16 SER 57 HB2 -0.08 0.12 0.15 -0.04 3.95 4.10 1s4xA16 SER 57 HB3 -0.08 -0.05 0.13 -0.04 3.93 3.89 1s4xA16 THR 58 H -0.03 0.46 -0.49 -0.55 8.28 7.67 1s4xA16 THR 58 HA -0.08 0.01 0.32 -0.75 4.39 3.89 1s4xA16 THR 58 HB 0.02 0.20 0.02 -0.04 4.32 4.51 1s4xA16 THR 58 HG23 -0.03 -0.02 0.03 -0.04 1.22 1.16 1s4xA16 PHE 59 H 0.11 0.31 -0.91 -0.55 8.34 7.30 1s4xA16 PHE 59 HA -0.04 0.11 0.54 -0.75 4.62 4.47 1s4xA16 PHE 59 HB2 -0.09 0.06 0.15 -0.04 3.15 3.24 1s4xA16 PHE 59 HB3 -0.07 -0.00 0.14 -0.04 3.06 3.08 1s4xA16 PHE 59 HD2 -0.05 0.00 -0.08 -0.04 7.28 7.10 1s4xA16 PHE 59 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.28 1s4xA16 PHE 59 HZ -0.03 -0.01 0.00 -0.04 7.32 7.24 1s4xA16 THR 60 H 0.12 0.25 0.04 -0.55 8.28 8.14 1s4xA16 THR 60 HA 0.07 0.13 0.65 -0.75 4.39 4.48 1s4xA16 THR 60 HB 0.06 0.05 0.19 -0.04 4.32 4.58 1s4xA16 THR 60 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.15 1s4xA16 ASN 61 H -0.08 0.75 -0.05 -0.55 8.53 8.60 1s4xA16 ASN 61 HA -0.71 0.00 0.38 -0.75 4.76 3.68 1s4xA16 ASN 61 HB2 -0.28 0.07 0.01 -0.04 2.88 2.64 1s4xA16 ASN 61 HB3 -0.20 0.06 -0.02 -0.04 2.79 2.58 1s4xA16 ASN 61 HD21 -0.20 -0.01 -0.05 -0.04 7.03 6.74 1s4xA16 ASN 61 HD22 -0.24 -0.02 -0.02 -0.04 7.74 7.43 1s4xA16 ILE 62 H -0.05 0.13 -1.17 -0.55 8.25 6.61 1s4xA16 ILE 62 HA 0.05 0.15 0.69 -0.75 4.18 4.31 1s4xA16 ILE 62 HB -0.13 0.04 -0.03 -0.04 1.89 1.73 1s4xA16 ILE 62 HG12 -0.09 -0.06 -0.12 -0.04 1.49 1.18 1s4xA16 ILE 62 HG13 -0.14 0.02 -0.17 -0.04 1.21 0.88 1s4xA16 ILE 62 HG23 -0.05 -0.02 0.06 -0.04 0.93 0.88 1s4xA16 ILE 62 HD13 -0.20 -0.02 0.08 -0.04 0.88 0.70 1s4xA16 THR 63 H 0.09 0.35 -0.10 -0.55 8.28 8.07 1s4xA16 THR 63 HA 0.04 0.19 0.82 -0.75 4.39 4.68 1s4xA16 THR 63 HB 0.02 0.03 0.12 -0.04 4.32 4.44 1s4xA16 THR 63 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 1s4xA16 TYR 64 H 0.34 0.68 0.24 -0.55 8.29 9.00 1s4xA16 TYR 64 HA -0.01 0.02 0.34 -0.75 4.56 4.17 1s4xA16 TYR 64 HB2 -0.01 -0.03 0.08 -0.04 3.06 3.06 1s4xA16 TYR 64 HB3 -0.01 0.05 -0.06 -0.04 2.98 2.93 1s4xA16 TYR 64 HD2 -0.01 -0.12 -0.23 -0.04 7.15 6.75 1s4xA16 TYR 64 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 1s4xA16 ARG 65 H -0.03 0.00 -1.33 -0.55 8.46 6.55 1s4xA16 ARG 65 HA -0.55 0.09 0.40 -0.75 4.34 3.52 1s4xA16 ARG 65 HB2 -0.09 0.04 -0.11 -0.04 1.90 1.69 1s4xA16 ARG 65 HB3 -0.17 -0.03 0.07 -0.04 1.80 1.62 1s4xA16 ARG 65 HG2 -0.34 -0.01 -0.07 -0.04 1.67 1.21 1s4xA16 ARG 65 HG3 -0.08 -0.03 -0.25 -0.04 1.67 1.27 1s4xA16 ARG 65 HD2 0.02 0.11 -0.07 -0.04 3.22 3.25 1s4xA16 ARG 65 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.08 1s4xA16 GLY 66 H -0.07 0.70 -0.36 -0.55 8.43 8.15 1s4xA16 GLY 66 HA2 -0.03 0.01 0.33 -0.51 4.01 3.81 1s4xA16 GLY 66 HA3 -0.06 0.09 0.49 -0.51 4.01 4.02 1s4xA16 THR 67 H -0.07 0.49 -0.71 -0.55 8.28 7.45 1s4xA16 THR 67 HA -0.03 0.02 0.12 -0.75 4.39 3.75 1s4xA16 THR 67 HB -0.02 0.19 0.04 -0.04 4.32 4.49 1s4xA16 THR 67 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17